Does Polaronic Self-Trapping Occur at Anatase TiO2 Surfaces?
收藏DataCite Commons2022-10-20 更新2026-05-07 收录
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https://pure.york.ac.uk/portal/en/datasets/4792e0b0-1ce5-42bc-869e-94f55dca3d33
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资源简介：
These files are the input and output for the data presented in the paper: "Does Polaronic Self-Trapping Occur at Anatase TiO2 Surfaces?" in Journal of physical chemistry C. Please cite DOI: 10.1021/acs.jpcc.8b09437 when using this data. All calculations are carried out using the CP2K package (https://www.cp2k.org/). The dataset includes full inputs and outputs (including partial decomposed density of states ) for all surfaces as well as electron and hole polarons in different sites.
提供机构：
University of York
创建时间：
2018-11-12
